[3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

C22H25FN8O3 — CID 126561783

IUPAC[3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESN#CCCCON=C1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1
InChIInChI=1S/C22H25FN8O3/c23-19-15(14-33-22(32)29-20(25)26)4-3-5-18(19)16-12-27-21(28-13-16)31-9-6-17(7-10-31)30-34-11-2-1-8-24/h3-5,12-13H,1-2,6-7,9-11,14H2,(H4,25,26,29,32)
InChIKeyVTEBLPHUDOHQJC-UHFFFAOYSA-N
MW468.49 g/mol
LogP2.47
Rot. Bonds8

About [3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

[3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 126561783) has the molecular formula C22H25FN8O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is [3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID126561783
Molecular FormulaC22H25FN8O3
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC Name[3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESN#CCCCON=C1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1
InChIInChI=1S/C22H25FN8O3/c23-19-15(14-33-22(32)29-20(25)26)4-3-5-18(19)16-12-27-21(28-13-16)31-9-6-17(7-10-31)30-34-11-2-1-8-24/h3-5,12-13H,1-2,6-7,9-11,14H2,(H4,25,26,29,32)
InChIKeyVTEBLPHUDOHQJC-UHFFFAOYSA-N
XLogP2.47
TPSA165.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562062
[2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126561582
[2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562097
[2-fluoro-3-[2-(4-phenoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562095
tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate
CID 126561764
4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid
CID 126562503
1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine
CID 126562046
[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate
CID 126562870
[3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 158652774
(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 134584850
[2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 146027223
[2-fluoro-3-[2-(4-propoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol
CID 126562092

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (CID 126561783) is [3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is N#CCCCON=C1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1.
What is the InChIKey of [3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is VTEBLPHUDOHQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O3/c23-19-15(14-33-22(32)29-20(25)26)4-3-5-18(19)16-12-27-21(28-13-16)31-9-6-17(7-10-31)30-34-11-2-1-8-24/h3-5,12-13H,1-2,6-7,9-11,14H2,(H4,25,26,29,32).
What are the key properties of [3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
[3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 468.49 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 126561783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).